GENERAL INFO
| Title: | S_1_P_1_1_F_P_1_1_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487406 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2F2S |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | F3 | 1.705243 |
| S1 | F2 | 1.705377 |
| S1 | H5 | 1.336409 |
| S1 | H4 | 1.336252 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -598.19045071 | Eh |
| Nuclear Repulsion | 123.97887220 | Eh |
| Electronic Energy | -722.16932292 | Eh |
| One Electron Energy | -1076.56964404 | Eh |
| Two Electron Energy | 354.40032112 | Eh |
| Potential Energy | -1194.74320490 | Eh |
| Kinetic Energy | 596.55275419 | Eh |
| Virial Ratio | 2.00274527 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.32144 | -0.84566 | 0.47578 |
| y | 0.00112 | -0.00051 | 0.00061 |
| z | -0.06386 | 0.04150 | -0.02236 |
| μ [Debye] | 1.21067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -598.19045071 | Eh |
| Dispersion correction | -0.00112873 | Eh |
| Final Single Point Energy | -598.17475322 | Eh |
| Nuclear Repulsion | 123.9788722 | Eh |
Report data
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